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BioLiP Library

PDB CCD ID: 9QF
Number of entries in BioLiP: 1
Chemical formula: C17 H23 N4 O11 P
InChI: InChI=1S/C17H23N4O11P/c1-7-3-9-10(4-8(7)2)21(5-11(22)13(24)12(23)6-31-33(28,29)30)14-17(20-9,32-27)15(25)19-16(26)18-14/h3-4,11-13,20,22-24,27H,5-6H2,1-2H3,(H,19,25,26)(H2,28,29,30)/t11-,12+,13-,17-/m0/s1
InChIKey: KKMHTMMJMLLLOT-LKQDWFRTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc2N[C@@]3(OO)C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)OO)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)OO)CC(C(C(COP(=O)(O)O)O)O)O
CACTVS 3.385Cc1cc2N[C]3(OO)C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
Name:[(2~{R},3~{S},4~{S})-5-[(4~{a}~{S})-4~{a}-(dioxidanyl)-7,8-dimethyl-2,4-bis(oxidanylidene)-5~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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